GENERAL INFO

Title: /AsMoW As01Mo05W04O31-3H-iso-144
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115742
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo5O31W4
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.03
Elapsed 1.85

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.05
Elapsed 1.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.16

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.58

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -291.4600 eV
Kinetic Energy 313.0254 eV
Coulomb (Steric+OrbInt) Energy -96.7463 eV
XC Energy -264.4572 eV
Solvation -1.7433 eV
Total Bonding Energy -341.3815 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000062800
Orthogonalized Fragments: 0.00036836155601
SCF: 0.00022423440003

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-5.92450896 -8.25077489 -7.96356302 12.90710768

Quadrupole moment

XX YY ZZ XY XZ YZ
7.72347030 2.27456031 -3.75468479 -4.29000064 3.33745288 -3.43346965

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.566294 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.332 40.235 196.108 284.675
Internal Energy (kcal.mol-1): 0.889 0.889 114.380 116.158
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 178.144 184.105
G (kJ.mol-1 // kcal.mol-1) -32804.9 // -7840.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.414478 -2.330874 2.802611
W 0.009846 2.319945 -2.562607
W -0.017065 2.404420 2.799885
W -2.343135 2.777320 0.418979
O 3.629324 -3.707807 -0.208749
O 3.526648 4.067080 0.255695
O -3.506845 3.971515 0.005317
O 0.900830 -1.019255 0.939234
O -1.183323 -1.108414 -1.048865
O 0.895893 0.890394 -1.020907
O -0.991375 0.948252 0.957584
O -3.321496 -1.058713 1.064608
O 2.744820 -1.184675 -1.275734
O 4.072421 0.280666 3.524635
O 3.069006 1.297866 1.124979
O 0.277992 3.522765 4.065727
O 1.290711 1.129177 3.064007
O -1.065333 0.965188 -3.301082
O -1.175512 -1.277022 2.759788
O -1.293056 2.675508 -1.169307
O -0.227336 3.603009 -3.669338
O 1.134691 3.071569 1.310044
O 0.990629 -3.291185 -1.065461
O 3.391374 -1.480377 1.431740
O 3.985053 -0.016668 -3.523324
O 3.576066 1.709433 -1.376788
O -3.374621 1.606339 1.447065
O 1.724299 -1.369688 3.590214
O 1.602840 1.429303 -3.365599
O -1.486976 1.426044 3.420637
O -3.699166 -0.211853 3.696996
O -1.361114 3.563266 1.728641
O 1.438884 -3.369640 1.616499
O 1.410305 3.366926 -1.478449
O 0.008312 -3.510106 3.985819
Mo 2.373526 -2.586717 0.017295
Mo 2.406984 2.811290 -0.010276
Mo -2.585150 0.020639 2.437669
Mo 2.815338 -0.008175 2.410581
Mo 2.813609 0.397231 -2.351744
As -0.194853 -0.174629 -0.143504
H -1.573040 1.123864 -4.125343
H -4.158271 -1.525010 1.287480
H 1.187288 -4.129503 -1.541053

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.414478 -2.330874 2.802611 0.4361415E+07
2 0.009846 2.319945 -2.562607 0.4361414E+07
3 -0.017065 2.404420 2.799885 0.4361414E+07
4 -2.343135 2.777320 0.418979 0.4361415E+07
5 3.629324 -3.707807 -0.208749 0.3196758E+03
6 3.526648 4.067080 0.255695 0.3196292E+03
7 -3.506845 3.971515 0.005317 0.3194620E+03
8 0.900830 -1.019255 0.939234 0.3189930E+03
9 -1.183323 -1.108414 -1.048865 0.3194277E+03
10 0.895893 0.890394 -1.020907 0.3189950E+03
11 -0.991375 0.948252 0.957584 0.3189900E+03
12 -3.321496 -1.058713 1.064608 0.3188795E+03
13 2.744820 -1.184675 -1.275734 0.3189463E+03
14 4.072421 0.280666 3.524635 0.3196234E+03
15 3.069006 1.297866 1.124979 0.3190458E+03
16 0.277992 3.522765 4.065727 0.3194741E+03
17 1.290711 1.129177 3.064007 0.3189599E+03
18 -1.065333 0.965188 -3.301082 0.3187388E+03
19 -1.175512 -1.277022 2.759788 0.3188646E+03
20 -1.293056 2.675508 -1.169307 0.3187962E+03
21 -0.227336 3.603009 -3.669338 0.3195113E+03
22 1.134691 3.071569 1.310044 0.3189952E+03
23 0.990629 -3.291185 -1.065461 0.3188716E+03
24 3.391374 -1.480377 1.431740 0.3191650E+03
25 3.985053 -0.016668 -3.523324 0.3196153E+03
26 3.576066 1.709433 -1.376788 0.3192368E+03
27 -3.374621 1.606339 1.447065 0.3190751E+03
28 1.724299 -1.369688 3.590214 0.3191452E+03
29 1.602840 1.429303 -3.365599 0.3190980E+03
30 -1.486976 1.426044 3.420637 0.3190686E+03
31 -3.699166 -0.211853 3.696996 0.3196751E+03
32 -1.361114 3.563266 1.728641 0.3190881E+03
33 1.438884 -3.369640 1.616499 0.3190771E+03
34 1.410305 3.366926 -1.478449 0.3191197E+03
35 0.008312 -3.510106 3.985819 0.3194592E+03
36 2.373526 -2.586717 0.017295 0.1240648E+06
37 2.406984 2.811290 -0.010276 0.1240647E+06
38 -2.585150 0.020639 2.437669 0.1240647E+06
39 2.815338 -0.008175 2.410581 0.1240647E+06
40 2.813609 0.397231 -2.351744 0.1240648E+06
41 -0.194853 -0.174629 -0.143504 0.4276111E+05
42 -1.573040 1.123864 -4.125343 0.4479557E+00
43 -4.158271 -1.525010 1.287480 0.4492795E+00
44 1.187288 -4.129503 -1.541053 0.4483971E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.973130 0.857917 1.907155 0.1098628E+00 0.4086529E+00 0.5742037E+00 0.4249548E+01 0.1805236E-01 0.1404667E+00 -0.1787703E+00 -0.3830352E-01
46 -2.974361 3.423320 0.194251 0.2566644E+00 0.9525406E+00 0.3610451E+01 0.7499040E+01 0.4348828E-02 0.4563876E+00 -0.6746401E+00 -0.2182525E+00
49 -2.215080 -1.034979 0.097870 0.8048080E-02 0.3275635E-01 0.1951310E-02 0.6799413E+00 0.2705396E+00 0.6387408E-02 -0.4585729E-02 0.1801679E-02
50 1.620874 1.836024 -0.541424 0.2659308E-01 0.1011445E+00 0.2038706E-01 0.1614180E+01 0.3256124E+00 0.2366015E-01 -0.2203417E-01 0.1625983E-02
51 -1.758642 0.475677 1.662347 0.5042723E-01 0.1963992E+00 0.1010290E+00 0.2414990E+01 0.3102376E-01 0.5249579E-01 -0.5589178E-01 -0.3395985E-02
52 -1.993163 0.761708 2.932169 0.1069089E+00 0.4285310E+00 0.5782812E+00 0.3872461E+01 0.3040784E-01 0.1405664E+00 -0.1740000E+00 -0.3343365E-01
55 -1.639013 1.816969 0.669662 0.5521424E-01 0.2186425E+00 0.1234023E+00 0.2523271E+01 0.2815971E-01 0.5942767E-01 -0.6419472E-01 -0.4767052E-02
57 -1.778992 2.714862 -0.424200 0.1499201E+00 0.6430641E+00 0.1300625E+01 0.4533763E+01 0.1678001E-01 0.2286565E+00 -0.2965470E+00 -0.6789049E-01
59 -1.809907 3.189268 1.123988 0.1975073E+00 0.7349016E+00 0.2100785E+01 0.6280911E+01 0.5321823E-01 0.3148108E+00 -0.4458961E+00 -0.1310854E+00
64 -1.055268 0.036723 -2.125842 0.7432405E-02 0.2959402E-01 0.1541895E-02 0.6591103E+00 0.4442878E+00 0.5745076E-02 -0.4091646E-02 0.1653430E-02
68 1.812443 0.624237 -1.662567 0.4652720E-01 0.1892961E+00 0.8735311E-01 0.2191037E+01 0.3920918E-01 0.4883080E-01 -0.5033757E-01 -0.1506774E-02
70 -0.568518 1.615384 -2.978242 0.1671438E+00 0.6663211E+00 0.1570142E+01 0.5245017E+01 0.1255579E+00 0.2566729E+00 -0.3467656E+00 -0.9009265E-01
71 -0.510149 1.647936 1.843915 0.3487441E-01 0.1273075E+00 0.3694599E-01 0.2014980E+01 0.1087644E+00 0.3190632E-01 -0.3198579E-01 -0.7946209E-04
73 -0.805527 1.874931 3.112437 0.1715901E+00 0.6639006E+00 0.1590182E+01 0.5499591E+01 0.4283032E-01 0.2627827E+00 -0.3595902E+00 -0.9680753E-01
74 -0.678143 -0.631129 -0.586133 0.2135654E+00 0.6265081E+00 0.1836505E+01 0.8392757E+01 0.9228250E-03 0.3235068E+00 -0.4903865E+00 -0.1668798E+00
75 -0.577427 0.366944 0.382538 0.1601547E+00 0.3941183E+00 0.8806080E+00 0.8258216E+01 0.1378472E-02 0.2012995E+00 -0.3040694E+00 -0.1027699E+00
77 0.193673 -2.970527 3.442529 0.2558237E+00 0.9499873E+00 0.3589844E+01 0.7478193E+01 0.2904331E-02 0.4543391E+00 -0.6711813E+00 -0.2168422E+00
78 0.018452 -2.150153 -0.994464 0.7138835E-02 0.2837317E-01 0.1411974E-02 0.6428123E+00 0.4470665E+00 0.5488804E-02 -0.3884316E-02 0.1604488E-02
81 -0.430084 -1.764482 2.770333 0.1495004E+00 0.6385388E+00 0.1285475E+01 0.4544607E+01 0.2053484E-01 0.2273359E+00 -0.2950372E+00 -0.6770125E-01
82 0.687927 1.721546 2.923726 0.1767197E+00 0.7441108E+00 0.1828868E+01 0.5153677E+01 0.2603758E-01 0.2838062E+00 -0.3815848E+00 -0.9777854E-01
83 0.857929 1.839674 -2.964788 0.1267132E+00 0.4797124E+00 0.8098443E+00 0.4592001E+01 0.1998437E-01 0.1717371E+00 -0.2235460E+00 -0.5180896E-01
84 0.443605 1.564387 -1.755426 0.6407916E-01 0.2473785E+00 0.1719288E+00 0.2858332E+01 0.2748331E-01 0.7069181E-01 -0.7953901E-01 -0.8847198E-02
86 -0.116134 3.016754 -3.161777 0.2613658E+00 0.9859556E+00 0.3833714E+01 0.7467419E+01 0.1485905E-02 0.4710986E+00 -0.6957082E+00 -0.2246097E+00
87 0.750813 2.852595 -1.975932 0.1073052E+00 0.4265636E+00 0.5843566E+00 0.3914390E+01 0.1673115E-01 0.1406663E+00 -0.1746917E+00 -0.3402538E-01
88 0.590121 2.746685 2.004487 0.1202269E+00 0.5047901E+00 0.7974088E+00 0.3997957E+01 0.3651714E-01 0.1682204E+00 -0.2102433E+00 -0.4202287E-01
89 0.142686 3.011392 3.486847 0.2595951E+00 0.9258619E+00 0.3594638E+01 0.7862510E+01 0.4688124E-02 0.4576269E+00 -0.6837884E+00 -0.2261615E+00
90 0.636948 -1.646409 1.824937 0.5584920E-01 0.2217911E+00 0.1274710E+00 0.2535307E+01 0.2742117E-01 0.6039471E-01 -0.6534165E-01 -0.4946932E-02
92 0.328955 -0.581286 0.378216 0.1623403E+00 0.4030300E+00 0.9167881E+00 0.8260117E+01 0.3885330E-02 0.2058831E+00 -0.3110088E+00 -0.1051256E+00
96 1.834691 -0.532023 1.649848 0.2807110E-01 0.1073640E+00 0.2376656E-01 0.1664129E+01 0.2021751E+00 0.2533848E-01 -0.2383596E-01 0.1502518E-02
97 1.601025 -1.771747 0.468746 0.5314807E-01 0.2083636E+00 0.1153620E+00 0.2484680E+01 0.3460074E-01 0.5629880E-01 -0.6050670E-01 -0.4207904E-02
98 2.007916 0.585843 2.742043 0.1097433E+00 0.4603230E+00 0.6431816E+00 0.3765711E+01 0.3281352E-01 0.1489473E+00 -0.1828138E+00 -0.3386655E-01
99 2.158594 0.941721 -2.872627 0.1551737E+00 0.5916336E+00 0.1250761E+01 0.5219039E+01 0.5958730E-01 0.2272622E+00 -0.3066160E+00 -0.7935382E-01
101 1.659113 -2.980028 -0.558095 0.1538317E+00 0.5999560E+00 0.1271988E+01 0.5072674E+01 0.1441191E+00 0.2268002E+00 -0.3036114E+00 -0.7681121E-01
102 1.872255 -2.971962 0.863194 0.1149661E+00 0.4299574E+00 0.6385211E+00 0.4356497E+01 0.2255475E-01 0.1497057E+00 -0.1919221E+00 -0.4221639E-01
103 2.559147 -1.839381 -0.659067 0.1293400E+00 0.5448206E+00 0.9196257E+00 0.4183898E+01 0.2593833E-01 0.1857815E+00 -0.2353579E+00 -0.4957635E-01
104 1.871544 3.083485 -0.791888 0.1659838E+00 0.6361331E+00 0.1449783E+01 0.5430519E+01 0.5285390E-01 0.2499611E+00 -0.3408888E+00 -0.9092778E-01
105 1.733148 2.929645 0.694501 0.1626276E+00 0.6884105E+00 0.1516101E+01 0.4850162E+01 0.2887757E-01 0.2538560E+00 -0.3356094E+00 -0.8175338E-01
106 2.224886 -0.722617 3.002586 0.8886379E-01 0.3524169E+00 0.3783860E+00 0.3460173E+01 0.1804239E-01 0.1095455E+00 -0.1309867E+00 -0.2144124E-01
108 2.767060 -0.434530 -1.778788 0.1386930E+00 0.5855093E+00 0.1067073E+01 0.4373576E+01 0.1800651E-01 0.2042836E+00 -0.2621899E+00 -0.5790630E-01
109 2.929821 0.689557 1.729720 0.1637790E+00 0.6872797E+00 0.1525340E+01 0.4915603E+01 0.3006664E-01 0.2553130E+00 -0.3388061E+00 -0.8349311E-01
110 2.886100 -1.991097 0.761754 0.1002629E+00 0.3959081E+00 0.4961887E+00 0.3766336E+01 0.2465574E-01 0.1281148E+00 -0.1572526E+00 -0.2913778E-01
111 2.994073 2.216366 -0.727020 0.8818948E-01 0.3493330E+00 0.3724754E+00 0.3446684E+01 0.1779484E-01 0.1083905E+00 -0.1294478E+00 -0.2105727E-01
112 2.742422 2.009192 0.583561 0.1119494E+00 0.4651327E+00 0.6650702E+00 0.3852471E+01 0.3159399E-01 0.1521850E+00 -0.1880869E+00 -0.3590186E-01
113 3.099095 -0.792081 1.885048 0.1662984E+00 0.6350115E+00 0.1451604E+01 0.5457304E+01 0.5503260E-01 0.2502290E+00 -0.3417052E+00 -0.9147616E-01
114 3.007895 3.484583 0.131796 0.2491918E+00 0.8612793E+00 0.3225594E+01 0.7895119E+01 0.5678182E-02 0.4268758E+00 -0.6384318E+00 -0.2115560E+00
115 3.439577 0.174293 -2.980035 0.2455064E+00 0.8886512E+00 0.3229496E+01 0.7464258E+01 0.3451917E-02 0.4244886E+00 -0.6268144E+00 -0.2023258E+00
116 3.489287 0.146146 3.008337 0.2484967E+00 0.8618539E+00 0.3214780E+01 0.7853212E+01 0.5099229E-02 0.4256557E+00 -0.6358480E+00 -0.2101922E+00
117 3.207943 1.097462 -1.828019 0.1909257E+00 0.7054204E+00 0.1921183E+01 0.6184041E+01 0.5808037E-01 0.2993346E+00 -0.4223141E+00 -0.1229795E+00
118 -3.181607 -0.101569 3.113513 0.2520626E+00 0.9258217E+00 0.3493604E+01 0.7486288E+01 0.3854085E-02 0.4430939E+00 -0.6547325E+00 -0.2116385E+00
119 -2.994398 -0.551911 1.727992 0.1529734E+00 0.5965394E+00 0.1255274E+01 0.5054370E+01 0.1472498E+00 0.2250537E+00 -0.3009725E+00 -0.7591884E-01
120 -2.880976 2.139019 0.968366 0.1729239E+00 0.6613151E+00 0.1601772E+01 0.5592805E+01 0.6436245E-01 0.2643278E+00 -0.3633268E+00 -0.9899900E-01
121 -1.835273 -0.658355 2.597258 0.1292096E+00 0.5460462E+00 0.9230943E+00 0.4167493E+01 0.2773524E-01 0.1858262E+00 -0.2351408E+00 -0.4931463E-01
122 -0.727743 2.991937 2.217728 0.1017050E+00 0.4077131E+00 0.5204263E+00 0.3745376E+01 0.1946231E-01 0.1315788E+00 -0.1612293E+00 -0.2965053E-01
123 -0.678050 2.500227 -1.815404 0.1379554E+00 0.5865350E+00 0.1086937E+01 0.4327301E+01 0.2877834E-01 0.2035106E+00 -0.2603874E+00 -0.5687681E-01
124 0.329209 0.335396 -0.566534 0.1616141E+00 0.3991241E+00 0.9016184E+00 0.8278864E+01 0.7325645E-02 0.2041996E+00 -0.3086182E+00 -0.1044186E+00
125 1.147590 -3.943795 -1.433987 0.3281430E+00 -0.1773015E+01 0.6278757E+01 -0.6067447E+01 0.4952354E-02 0.1527340E+00 -0.7487218E+00 -0.5959878E+00
126 1.120569 -1.809120 3.216749 0.2032301E+00 0.7512996E+00 0.2220554E+01 0.6443374E+01 0.5577118E-01 0.3269209E+00 -0.4660170E+00 -0.1390960E+00
128 -3.972503 -1.419759 1.242026 0.3285595E+00 -0.1769771E+01 0.6274807E+01 -0.6091432E+01 0.5328128E-02 0.1542232E+00 -0.7508893E+00 -0.5966661E+00
129 -1.459855 1.092104 -3.943746 0.3293023E+00 -0.1803434E+01 0.6399189E+01 -0.6000271E+01 0.4264091E-02 0.1503065E+00 -0.7514716E+00 -0.6011650E+00
130 3.047516 -3.186708 -0.101190 0.2511921E+00 0.9293539E+00 0.3486720E+01 0.7414958E+01 0.2934352E-02 0.4420223E+00 -0.6517062E+00 -0.2096839E+00
131 0.959912 -2.872203 2.155984 0.1679888E+00 0.6431464E+00 0.1507575E+01 0.5479875E+01 0.5977490E-01 0.2540395E+00 -0.3472924E+00 -0.9325288E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.938269 -0.600420 0.504576 0.6641262E-02 0.2652741E-01 0.6443129E-03 0.6095407E+00 -0.1637964E+01 0.5094965E-02 -0.3558078E-02 0.1536887E-02
48 -2.179661 1.066949 1.372168 0.3044136E-01 0.1204125E+00 0.1829969E-01 0.1698433E+01 -0.2723874E+01 0.2859011E-01 -0.2707709E-01 0.1513020E-02
54 -0.988054 2.177438 1.527359 0.2278931E-01 0.7830484E-01 0.6785538E-02 0.1612043E+01 -0.2039024E+01 0.1831042E-01 -0.1704463E-01 0.1265788E-02
56 -0.049876 0.050503 2.793868 0.4227434E-02 0.1718097E-01 0.2870441E-03 0.4432958E+00 -0.1783036E+01 0.3180838E-02 -0.2066435E-02 0.1114403E-02
58 0.508830 0.467295 1.723791 0.6526538E-02 0.2532188E-01 0.4707604E-03 0.6202813E+00 -0.1360209E+01 0.4874759E-02 -0.3419048E-02 0.1455711E-02
60 -0.612552 1.450316 -0.578412 0.1124660E-01 0.4520681E-01 0.1641245E-02 0.8605533E+00 -0.1446050E+01 0.9155421E-02 -0.7009140E-02 0.2146281E-02
62 0.047948 2.747740 -0.027958 0.3996592E-02 0.1640721E-01 0.2490819E-03 0.4227285E+00 -0.1607289E+01 0.3023526E-02 -0.1945250E-02 0.1078276E-02
63 2.140427 1.531298 -0.976828 0.1851943E-01 0.6404333E-01 0.4260950E-02 0.1394822E+01 -0.1891195E+01 0.1439593E-01 -0.1278103E-01 0.1614902E-02
65 -0.613442 -0.579365 1.513435 0.1055198E-01 0.4224475E-01 0.1430817E-02 0.8280631E+00 -0.1443696E+01 0.8498347E-02 -0.6435506E-02 0.2062841E-02
67 -0.707069 0.355447 -1.910751 0.6737257E-02 0.2674972E-01 0.7057522E-03 0.6191071E+00 -0.1812519E+01 0.5148326E-02 -0.3609222E-02 0.1539104E-02
69 1.701270 0.496497 0.491923 0.5945398E-02 0.2277956E-01 0.3849355E-03 0.5902500E+00 -0.1369932E+01 0.4356828E-02 -0.3018766E-02 0.1338062E-02
72 -1.051945 1.310857 2.166508 0.2778946E-01 0.1089477E+00 0.1707616E-01 0.1612608E+01 -0.6466215E+01 0.2547836E-01 -0.2371980E-01 0.1758559E-02
76 0.518241 1.716987 0.481861 0.6165186E-02 0.2376805E-01 0.4151985E-03 0.6009844E+00 -0.1360970E+01 0.4556518E-02 -0.3171023E-02 0.1385495E-02
79 1.436320 2.070437 -0.863873 0.2454363E-01 0.9343303E-01 0.1046374E-01 0.1528777E+01 -0.2450241E+01 0.2152376E-01 -0.1968927E-01 0.1834492E-02
80 0.360933 -1.930606 -0.640409 0.6428917E-02 0.2559358E-01 0.6521215E-03 0.5984738E+00 -0.1839951E+01 0.4903809E-02 -0.3409222E-02 0.1494586E-02
85 1.813635 1.804492 1.804118 0.1178474E-01 0.5911208E-01 0.2347072E-02 0.7114380E+00 -0.1253611E+01 0.1160429E-01 -0.8430556E-02 0.3173733E-02
91 1.487586 -0.606362 -0.578651 0.9941470E-02 0.3998853E-01 0.1262195E-02 0.7920672E+00 -0.1429730E+01 0.7984489E-02 -0.5971845E-02 0.2012644E-02
93 1.565318 -0.949735 2.158029 0.1991465E-01 0.6885597E-01 0.4678166E-02 0.1464287E+01 -0.1761535E+01 0.1567703E-01 -0.1414007E-01 0.1536960E-02
95 2.103073 -0.920709 1.424416 0.2475885E-01 0.9480845E-01 0.1113471E-01 0.1528681E+01 -0.2695612E+01 0.2184023E-01 -0.1997836E-01 0.1861877E-02
100 1.406784 1.041413 -2.142245 0.3153860E-01 0.1287323E+00 0.2228143E-01 0.1685245E+01 -0.3758428E+01 0.3049477E-01 -0.2880647E-01 0.1688297E-02
107 2.805601 -0.042050 0.042867 0.4002820E-02 0.1634919E-01 0.2697170E-03 0.4253312E+00 -0.1946705E+01 0.3014607E-02 -0.1941917E-02 0.1072690E-02
127 1.315166 -2.188863 1.088173 0.3144108E-01 0.1265394E+00 0.2084403E-01 0.1705623E+01 -0.3069005E+01 0.3008276E-01 -0.2853066E-01 0.1552097E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 0.067036 2.415575 0.009727 0.3901133E-02 0.1596400E-01 0.1449540E-03 0.4173072E+00 -0.4488856E+00 0.2938246E-02 -0.1885492E-02 0.1052755E-02
61 1.089542 1.063224 1.049454 0.3527657E-02 0.1371525E-01 0.6839385E-04 0.4107270E+00 -0.8521711E-01 0.2520593E-02 -0.1612373E-02 0.9082201E-03
66 0.012589 0.040815 2.410487 0.4075947E-02 0.1648859E-01 0.1497816E-03 0.4346543E+00 -0.3852302E+00 0.3046716E-02 -0.1971285E-02 0.1075431E-02
94 2.360094 0.016669 0.048145 0.3776518E-02 0.1532944E-01 0.1229219E-03 0.4116924E+00 -0.2586405E+00 0.2817865E-02 -0.1803371E-02 0.1014494E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 90 1 13 2.330033 2.331954 28
2 81 1 24 1.908011 1.908261 28
3 126 1 33 1.805499 1.805817 24
4 131 1 39 1.880240 1.880800 24
5 77 1 41 1.719169 1.719196 23
6 130 2 5 1.698519 1.698564 22
7 84 3 15 2.281564 2.283041 28
8 70 3 23 1.880618 1.881947 26
9 123 3 25 1.940428 1.940674 24
10 86 3 26 1.710953 1.711000 23
11 83 3 34 1.993908 1.994826 27
12 87 3 40 2.057390 2.058122 29
13 71 4 16 2.542397 2.543626 32
14 89 4 21 1.714675 1.714683 22
15 82 4 22 1.845612 1.846056 25
16 88 4 27 1.997813 1.998117 27
17 73 4 35 1.871682 1.872247 27
18 122 4 38 2.072910 2.073937 25
19 97 5 13 2.340030 2.341617 28
20 103 5 18 1.943066 1.943415 25
21 101 5 28 1.892364 1.893500 25
22 110 5 29 2.064136 2.065013 25
23 102 5 39 2.010964 2.012068 25
24 114 6 8 1.703348 1.703357 20
25 50 6 15 2.644734 2.646474 31
26 112 6 20 2.004377 2.004930 25
27 105 6 27 1.851950 1.852493 22
28 111 6 31 2.109075 2.110272 25
29 104 6 40 1.859472 1.860235 26
30 46 7 9 1.717975 1.718001 23
31 55 7 16 2.337272 2.339098 30
32 57 7 25 1.906747 1.906958 29
33 120 7 32 1.868722 1.869278 24
34 59 7 38 1.815845 1.816205 25
35 51 10 16 2.364580 2.366081 28
36 119 10 17 1.895391 1.896463 24
37 121 10 24 1.942875 1.943183 24
38 45 10 32 2.029533 2.030588 26
39 52 10 35 2.036511 2.037415 27
40 118 10 37 1.697348 1.697383 22
41 96 11 13 2.617725 2.619042 29
42 116 11 19 1.704349 1.704358 20
43 109 11 20 1.850098 1.850673 22
44 98 11 22 2.011225 2.011732 25
45 113 11 29 1.859388 1.860106 24
46 106 11 33 2.106091 2.107378 25
47 68 12 15 2.385786 2.387840 31
48 108 12 18 1.914407 1.914704 25
49 115 12 30 1.707686 1.707730 22
50 117 12 31 1.803817 1.804216 25
51 99 12 34 1.886541 1.887213 25
52 92 13 36 1.756769 1.756829 24
53 49 14 17 3.006829 3.018726 33
54 64 14 23 3.063696 3.081456 33
55 78 14 28 3.080720 3.099326 34
56 74 14 36 1.633618 1.633621 22
57 124 15 36 1.758930 1.758973 23
58 75 16 36 1.762867 1.762945 25
59 128 17 43 0.983512 0.983791 20
60 129 23 42 0.980994 0.981242 20
61 125 28 44 0.983686 0.983958 20

Timing

Factor
Cpu 137856.71
System 312.89
Elapsed 138888.52


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